4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol

C27H35ClN2O — CID 42357192

IUPAC4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCN(Cc1ccc(C#CC(C)(C)O)cc1)CC1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN2O/c1-27(2,31)16-12-22-4-6-24(7-5-22)20-29(3)21-25-14-18-30(19-15-25)17-13-23-8-10-26(28)11-9-23/h4-11,25,31H,13-15,17-21H2,1-3H3
InChIKeyDQUBQKIXZQCJPO-UHFFFAOYSA-N
MW439.04 g/mol
LogP4.85
Rot. Bonds7

About 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 42357192) has the molecular formula C27H35ClN2O and a molecular weight of 439.04 g/mol. Its IUPAC name is 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID42357192
Molecular FormulaC27H35ClN2O
Molecular Weight439.04 g/mol
Exact Mass438.24
IUPAC Name4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCN(Cc1ccc(C#CC(C)(C)O)cc1)CC1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN2O/c1-27(2,31)16-12-22-4-6-24(7-5-22)20-29(3)21-25-14-18-30(19-15-25)17-13-23-8-10-26(28)11-9-23/h4-11,25,31H,13-15,17-21H2,1-3H3
InChIKeyDQUBQKIXZQCJPO-UHFFFAOYSA-N
XLogP4.85
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.04
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 42518255
2-[4-[[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenoxy]ethanol
CID 42463612
N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42100663
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-2-cyano-N-methylbenzamide
CID 72924461
2-chloro-4-[[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenol
CID 42461723
4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95313414
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide
CID 72869126
3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55125764
3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide
CID 131907750
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 42241330

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol (CID 42357192) is 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol is CN(Cc1ccc(C#CC(C)(C)O)cc1)CC1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is DQUBQKIXZQCJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O/c1-27(2,31)16-12-22-4-6-24(7-5-22)20-29(3)21-25-14-18-30(19-15-25)17-13-23-8-10-26(28)11-9-23/h4-11,25,31H,13-15,17-21H2,1-3H3.
What are the key properties of 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 439.04 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 42357192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).